MMsINC Database Search


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MMsINC code: MMs03070235

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-3-23-16-10-5-4-8-14(16)19-15(11-17(21)22)13-9-6-7-12(2)18(13)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9307 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.89934	SlogP: 2.83439	Reactive groups: 0

Topological Properties
Globularity: 0.187504	Sterimol/B1: 2.39507	Sterimol/B2: 2.56329	Sterimol/B3: 5.75379
Sterimol/B4: 9.54849	Sterimol/L: 13.8002

Surface and Volume Properties
Accessible surface: 543.834	Positive charged surface: 308.386	Negative charged surface: 230.6	Volume: 306
Hydrophobic surface: 433.515	Hydrophilic surface: 110.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03070234
PUBCHEM-ZINC03752474